APOLLO-ZINC04255919

MMsINC code: MMs00057119

• Type: Neutral
• Formula: C₄H₇FO₂
• SMILES: FC(C(O)=O)(C)C
• InChI: InChI=1/C4H7FO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=15.3637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.096 g/mol
• logS: -0.56449
• SlogP: 1.239
• Reactive groups: 0

Topological Properties

• Globularity: 0.250884
• Sterimol/B1: 2.18087
• Sterimol/B2: 2.57065
• Sterimol/B3: 3.51409
• Sterimol/B4: 4.8077
• Sterimol/L: 8.15502

Surface and Volume Properties

• Accessible surface: 258.772
• Positive charged surface: 144.481
• Negative charged surface: 114.291
• Volume: 94.375
• Hydrophobic surface: 101.475
• Hydrophilic surface: 157.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1